4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine

C12H9F3N6S — CID 163356596

IUPAC4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine
SMILESFC(F)(F)c1nnc2n1CCN(c1ncnc3ccsc13)C2
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)11-19-18-8-5-20(2-3-21(8)11)10-9-7(1-4-22-9)16-6-17-10/h1,4,6H,2-3,5H2
InChIKeyIQCQQKBFVXWQQC-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.32
Rot. Bonds1

About 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine

4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine (PubChem CID 163356596) has the molecular formula C12H9F3N6S and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine
PubChem CID163356596
Molecular FormulaC12H9F3N6S
Molecular Weight326.31 g/mol
Exact Mass326.06
IUPAC Name4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine
SMILESFC(F)(F)c1nnc2n1CCN(c1ncnc3ccsc13)C2
InChIInChI=1S/C12H9F3N6S/c13-12(14,15)11-19-18-8-5-20(2-3-21(8)11)10-9-7(1-4-22-9)16-6-17-10/h1,4,6H,2-3,5H2
InChIKeyIQCQQKBFVXWQQC-UHFFFAOYSA-N
XLogP2.32
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine?
The IUPAC name of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine (CID 163356596) is 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine is FC(F)(F)c1nnc2n1CCN(c1ncnc3ccsc13)C2.
What is the InChIKey of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine?
The InChIKey is IQCQQKBFVXWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6S/c13-12(14,15)11-19-18-8-5-20(2-3-21(8)11)10-9-7(1-4-22-9)16-6-17-10/h1,4,6H,2-3,5H2.
What are the key properties of 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine?
4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine has a molecular weight of 326.31 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[3,2-d]pyrimidine is sourced from PubChem (CID 163356596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).